ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41587436

Analogs

41587461
41587471
41587473
41588589
41588634

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-7-(2-furylmethylene)-9-methyl-3-(p-tolylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (7Z)-7-(2-furylmethylene)-9-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	9.75	-11.42	0	5	0	56	387.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	12.61	-51.62	1	5	1	57	388.443	3	↓ MOL2 SDF SMILES Flexibase

41587438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(2-chlorophenyl)methyl]-7-(2-furylmethylene)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin- (7Z)-3-[(2-chlorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	9.68	-12.27	0	5	0	56	407.853	3	↓ MOL2 SDF SMILES Flexibase

41587440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(4-fluorophenyl)methyl]-7-(2-furylmethylene)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin- (7Z)-3-[(4-fluorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	9.14	-12.78	0	5	0	56	391.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	11.99	-58.21	1	5	1	57	392.406	3	↓ MOL2 SDF SMILES Flexibase

41587441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(4-chlorophenyl)methyl]-7-(2-furylmethylene)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin- (7Z)-3-[(4-chlorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.56	9.59	-12.14	0	5	0	56	407.853	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	12.44	-57.12	1	5	1	57	408.861	3	↓ MOL2 SDF SMILES Flexibase

41587442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(3,4-dimethoxyphenyl)methyl]-7-(2-furylmethylene)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzox (7Z)-3-[(3,4-dimethoxyphenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	8.26	-15.61	0	7	0	74	433.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	11.13	-59.2	1	7	1	75	434.468	5	↓ MOL2 SDF SMILES Flexibase

41587446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(2,4-dichlorophenyl)methyl]-7-(2-furylmethylene)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxa (7Z)-3-[(2,4-dichlorophenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	10.19	-12.71	0	5	0	56	442.298	3	↓ MOL2 SDF SMILES Flexibase

41587447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-(2-furylmethylene)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxa (7Z)-3-[(3,4-dichlorophenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	10.04	-12.9	0	5	0	56	442.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.16	12.9	-60.42	1	5	1	57	443.306	3	↓ MOL2 SDF SMILES Flexibase

41587450

Analogs

41587451

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-7-(2-furylmethylene)-9-methyl-3-[(1S)-1-phenylethyl]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-on (7Z)-7-(2-furylmethylene)-9-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	10.13	-10.39	0	5	0	56	387.435	3	↓ MOL2 SDF SMILES Flexibase

41587451

Analogs

41587450

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-7-(2-furylmethylene)-9-methyl-3-[(1R)-1-phenylethyl]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-on (7Z)-7-(2-furylmethylene)-9-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	9.97	-10.8	0	5	0	56	387.435	3	↓ MOL2 SDF SMILES Flexibase

41587461

Analogs

41587471
41587473
41587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-benzyl-7-(2-furylmethylene)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (7Z)-3-benzyl-7-(2-furylmethylen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	9.07	-11.36	0	5	0	56	373.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	11.92	-51.59	1	5	1	57	374.416	3	↓ MOL2 SDF SMILES Flexibase

41587471

Analogs

41587473
41587436
41587461

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-7-(2-furylmethylene)-3-[(4-methoxyphenyl)methyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin (7Z)-7-(2-furylmethylene)-3-[(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	8.37	-13.21	0	6	0	65	403.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.94	11.22	-55.18	1	6	1	66	404.442	4	↓ MOL2 SDF SMILES Flexibase

41587473

Analogs

41656540
41587436
41587461
41587471
13691029

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-7-(2-furylmethylene)-3-[(2-methoxyphenyl)methyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin (7Z)-7-(2-furylmethylene)-3-[(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	8.5	-12.49	0	6	0	65	403.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	11.39	-47.17	1	6	1	66	404.442	4	↓ MOL2 SDF SMILES Flexibase

41588589

Analogs

41587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-9-methyl-7-[(5-methyl-2-furyl)methylene]-3-(p-tolylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazi (7Z)-9-methyl-7-[(5-methyl-2-fur…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	10.57	-11.63	0	5	0	56	401.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	13.43	-51.74	1	5	1	57	402.47	3	↓ MOL2 SDF SMILES Flexibase

41588592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(2-chlorophenyl)methyl]-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g][1,3] (7Z)-3-[(2-chlorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	10.53	-12.58	0	5	0	56	421.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	13.26	-48.45	1	5	1	57	422.888	3	↓ MOL2 SDF SMILES Flexibase

41588596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(4-fluorophenyl)methyl]-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g][1,3] (7Z)-3-[(4-fluorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.26	9.95	-13.01	0	5	0	56	405.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	12.82	-58.37	1	5	1	57	406.433	3	↓ MOL2 SDF SMILES Flexibase

41588597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(4-chlorophenyl)methyl]-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g][1,3] (7Z)-3-[(4-chlorophenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	10.41	-12.38	0	5	0	56	421.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.78	13.27	-57.32	1	5	1	57	422.888	3	↓ MOL2 SDF SMILES Flexibase

41588599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(3,4-dimethoxyphenyl)methyl]-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g] (7Z)-3-[(3,4-dimethoxyphenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	9.09	-15.76	0	7	0	74	447.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.96	-59.41	1	7	1	75	448.495	5	↓ MOL2 SDF SMILES Flexibase

41588607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(2,4-dichlorophenyl)methyl]-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g][ (7Z)-3-[(2,4-dichlorophenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.39	11.04	-12.97	0	5	0	56	456.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.39	13.77	-53.37	1	5	1	57	457.333	3	↓ MOL2 SDF SMILES Flexibase

41588609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(3,4-dichlorophenyl)methyl]-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g][ (7Z)-3-[(3,4-dichlorophenyl)meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.39	10.86	-13.03	0	5	0	56	456.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.39	13.73	-60.63	1	5	1	57	457.333	3	↓ MOL2 SDF SMILES Flexibase

41588614

Analogs

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Popular Name: (7Z)-9-methyl-7-[(5-methyl-2-furyl)methylene]-3-[(1S)-1-phenylethyl]-2,4-dihydrofuro[3,2-g][1,3]benz (7Z)-9-methyl-7-[(5-methyl-2-fur…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	10.95	-10.6	0	5	0	56	401.462	3	↓ MOL2 SDF SMILES Flexibase

41588616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-9-methyl-7-[(5-methyl-2-furyl)methylene]-3-[(1R)-1-phenylethyl]-2,4-dihydrofuro[3,2-g][1,3]benz (7Z)-9-methyl-7-[(5-methyl-2-fur…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	10.74	-10.98	0	5	0	56	401.462	3	↓ MOL2 SDF SMILES Flexibase

41588634

Analogs

41587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-benzyl-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (7Z)-3-benzyl-9-methyl-7-[(5-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	9.89	-11.58	0	5	0	56	387.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	12.75	-51.78	1	5	1	57	388.443	3	↓ MOL2 SDF SMILES Flexibase

41588653

Analogs

41587436

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(4-methoxyphenyl)methyl]-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g][1,3 (7Z)-3-[(4-methoxyphenyl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	9.19	-13.46	0	6	0	65	417.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	12.05	-55.33	1	6	1	66	418.469	4	↓ MOL2 SDF SMILES Flexibase

41588657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[(2-methoxyphenyl)methyl]-9-methyl-7-[(5-methyl-2-furyl)methylene]-2,4-dihydrofuro[3,2-g][1,3 (7Z)-3-[(2-methoxyphenyl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.11	9.36	-12.78	0	6	0	65	417.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	12.21	-47.34	1	6	1	66	418.469	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 550705
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 550705 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=550705&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "550705"        

    });
</script>

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